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- ChemComp-U4D: 5-(trifluoromethyl)pyridin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: U4D
NameName: 5-(trifluoromethyl)pyridin-2-one

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Chemical information

Composition
Formula: C6H4F3NO / Number of atoms: 15 / Formula weight: 163.097 / Formal charge: 0
Others

8dxg

Type: non-polymer / PDB classification: HETAIN / Three letter code: U4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DXG
History
Create componentAug 3, 2022
Modify aromatic flagSep 16, 2022
Initial releaseMay 31, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)(F)c1cnc(O)cc1
CACTVS 3.385Oc1ccc(cn1)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ncc1C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cn1)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ncc1C(F)(F)F)O

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InChI

InChI 1.06InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)

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InChIKey

InChI 1.06BYRJSCNPUHYZQE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(trifluoromethyl)pyridin-2-ol
OpenEye OEToolkits 2.0.75-(trifluoromethyl)pyridin-2-ol

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PDB entries

Showing all 1 items

PDB-8dxg:
HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-(trifluoromethyl)pyridin-2-ol at W24 site

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